| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4474809
Max Phase: Preclinical
Molecular Formula: C20H23Cl3N6OS
Molecular Weight: 392.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.Cl.O=C(NCc1ccncc1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
Standard InChI: InChI=1S/C20H20N6OS.3ClH/c27-20(23-11-14-5-8-21-9-6-14)17-13-28-19(26-17)7-10-22-12-18-24-15-3-1-2-4-16(15)25-18;;;/h1-6,8-9,13,22H,7,10-12H2,(H,23,27)(H,24,25);3*1H
Standard InChI Key: IUQMWSWMAITNMI-UHFFFAOYSA-N
Associated Targets(Human)
SLC40A1 Tchem Solute carrier family 40 member 1 (725 Activities)
Associated Targets(non-human)
Slc40a1 Solute carrier family 40 member 1 (216 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 392.49 | Molecular Weight (Monoisotopic): 392.1419 | AlogP: 2.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 7.90 | CX LogP: 1.55 | CX LogD: 0.93 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.40 | Np Likeness Score: -1.88 |
References
| 1. (2018) Novel Ferroportin Inhibitors, |
Source
Source(1):